MMsINC Database Search


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MMsINC code: MMs00399534

Type: Ionized
Formula: C₁₄H₂₀N₃O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C[NH+]1CC(CCC1)C

InChI:

InChI=1/C14H19N3O3/c1-11-3-2-8-16(9-11)10-14(18)15-12-4-6-13(7-5-12)17(19)20/h4-7,11H,2-3,8-10H2,1H3,(H,15,18)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5029 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.20662	SlogP: 0.8481	Reactive groups: 0

Topological Properties
Globularity: 0.0518659	Sterimol/B1: 2.37939	Sterimol/B2: 3.01399	Sterimol/B3: 4.55914
Sterimol/B4: 4.66263	Sterimol/L: 17.6661

Surface and Volume Properties
Accessible surface: 528.058	Positive charged surface: 334.627	Negative charged surface: 193.431	Volume: 270.25
Hydrophobic surface: 373.327	Hydrophilic surface: 154.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00399533
ASINEX-ZINC04902675